4-chloro-2-[(2Z)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-oxopentanenitrile

• ChemBase ID: 233634
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c\1(=C(/C(=O)C(Cl)C)\C#N)/[nH]c2c([nH]1)cccc2
• Canonical SMILES: CC(C(=O)/C(=c\1/[nH]c2c([nH]1)cccc2)/C#N)Cl
• InChI: InChI=1S/C12H10ClN3O/c1-7(13)11(17)8(6-14)12-15-9-4-2-3-5-10(9)16-12/h2-5,7,15-16H,1H3
• InChIKey: XKLDLVJCIVZXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2Z)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-oxopentanenitrile
• IUPAC Traditional name: 4-chloro-2-[(2Z)-1,3-dihydro-1,3-benzodiazol-2-ylidene]-3-oxopentanenitrile
• Synonyms: 4-chloro-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxopentanenitrile

Database IDs

• MDL Number: MFCD05262962
• PubChem SID: 164289544
• PubChem CID: 5920742

CALCULATED PROPERTIES

• Acid pKa: 13.923651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3635666
• LogD (pH = 7.4): 2.3635664
• Log P: 2.3635666
• Molar Refractivity: 78.3224 cm^3
• Polarizability: 24.449726 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.898

Product Information

• Purity: 95%